Molecules

ISSN

1420-3049

1433-1373

Издатель

Multidisciplinary Digital Publishing Institute

Ключевые слова

Phytochemicals and An...

Phytochemistry and Bi...

Synthesis and biologi...

Medicinal Plant Resea...

Computational Drug Di...

Публикации в журнале

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Development of Composite Aluminosilicate Materials Based on Iron–Carbon Fly Ash from CHPP-2: A Comparative Analysis of the Effect of Saryozek and Alekseevskaya Clay Structural Types on Phase Formation During Semi-Dry Pressing
(Multidisciplinary Digital Publishing Institute, 2026-08-11)
Gulnaz Adilbayeva
;
Сестагер Акназаров
;
Olga Golovchenko
;
Aigul Abisheva
;
Zh.A. Amir
This study presents a comparative analysis of the effect of the structural-mineralogical type of clay matrices on the phase and structure formation in composite aluminosilicate materials within the multi-component Fe-Al-C-Si system. Highly plastic Saryozek montmorillonite clay and moderately plastic Alekseevskaya kaolinite-illite clay were investigated as binding matrices to consolidate iron-aluminosilicate fly ash from the Almaty CHPP-2. The raw materials and binary batches containing 10 to 50 wt.% fly ash were evaluated using XRD, XRF, TG/DTA, and SEM techniques. The results demonstrate that the superior plastic and binding properties of the Saryozek clay ensure enhanced consolidation of the non-plastic, fragmented ash particles. Simultaneous thermal analysis reveals that increasing the compaction pressure from 20 to 30 MPa induces a kinetic shift in the montmorillonite dehydroxylation interval toward higher temperatures (580-720 °C) due to increased partial water vapor pressure within the dense green body. This thermal shift scientifically necessitates introducing an isothermal dwell at 600 °C to mitigate firing defects. The optimal composite properties are achieved at a molding pressure of 30 MPa, a firing temperature of 1050 °C, and a fly ash concentration of 10-20 wt.%, yielding a peak compressive strength of 38.4 MPa. SEM confirmed that under these conditions, the locally formed silicate melt uniformly encapsulates the crystalline mullite and quartz microparticles, whereas increasing the ash content to 50 wt.% results in a loose, highly porous structure that degrades strength down to 17.9 MPa. These findings lay a scientifically substantiated foundation for optimizing composite ceramic synthesis and reducing structural defects.
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The Iodine–Dextrin–Lithium Complex: Morphology, Antibacterial Activity, and Cytotoxicity
(Multidisciplinary Digital Publishing Institute, 2025-12-18)
Daniil Shepilov
;
Seitzhan Turganbay
;
Ardak B. Jumagaziyeva
;
Tamara Bukeyeva
;
Dana A. Askarova
A new iodine-dextrin-lithium complex (IDLC) was synthesized and structurally characterized as a hybrid supramolecular system combining antiseptic, stabilizing, and biocompatible components. The compound integrates iodine as the primary antimicrobial agent, lithium as a coordination and stabilization element, and dextrin as a biodegradable polysaccharide matrix enabling sustained release. Physicochemical analyses confirmed the formation of a uniform, thermally stable complex. Biological evaluation revealed strong bactericidal activity, with minimum bactericidal concentrations (MBC) ranging from 1.95 to 15.63 µg ml-1 against both Gram-positive and Gram-negative pathogens, including multidrug-resistant Staphylococcus aureus and Acinetobacter baumannii. The complex also demonstrated inhibitory effects in virus-infected MDCK cell cultures. Cytotoxicity studies showed CC50 = 0.23-0.48 mg ml-1 on human MNCs and more than 10 mg ml-1 on MDCK cells, confirming low toxicity. The results of the study on the cytotoxicity of IDLC suggest a cytotoxic effect on tumor cell lines such as HepG2, HeLa, AGS, K562, and H9, as well as normal cell lines MeT-5A. Therefore, it can be estimated that IDLC has the potential to be a new drug with antitumor activity against these cell lines. The research confirms that iodine can be effectively stabilized within a dextrin-lithium framework to yield a biologically active, thermally resistant complex, suitable for pharmaceutical use.
Цитирования (OpenAlex) 3
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Quantum Chemical Insights into Antibiotic Structure-Activity Relationships and Mechanisms of Action: A Review
(Multidisciplinary Digital Publishing Institute, 2026-07-17)
Seitzhan Turganbay
;
Alexander Ilin
;
Aitugan Sabitov
;
Jingcheng Hao
;
Anar Seisembekova
This review examines recent quantum chemical methodologies applied to investigating antibiotic structure and mechanisms of action. The discussion is organised into three sections: (1) enzymatic hydrolysis of the β-lactam ring, (2) interactions of antibiotics with ribosomal subunits and enzyme active sites, and (3) complex formation with metal ions. Each section evaluates how quantum chemical approaches, particularly density functional theory (DFT) and hybrid QM/MM techniques, model molecular processes relevant to antibiotic function, including transition states, electron density analyses, and metal coordination effects on antibacterial activity. Selected studies demonstrate the utility of these methodologies in interpreting experimental data and predicting physicochemical and biological properties of novel compounds. Distinct from previous literature, this review provides a comparative and up-to-date synthesis of quantum chemical methods related to enzymatic mechanisms and metal-based antibiotic systems, emphasising experimental validation strategies and practical guidelines for method selection in antibiotic research. It also identifies areas where quantum chemical modelling can integrate with experimental pharmacology and structural biology to support the rational design of next-generation antimicrobial agents. The review concludes by advocating an interdisciplinary framework combining quantum chemistry, biochemistry, and pharmacology to address antibiotic resistance. The review focuses primarily on antibiotics targeting bacterial cell wall and protein synthesis, particularly β-lactam antibiotics, ribosome-targeting agents, and their interactions with metal ions. Computational methods discussed are mainly limited to DFT, ab initio, and hybrid QM/MM approaches. It does not cover membrane-disrupting antibiotics, antiviral or antifungal agents, machine learning-based prediction methods, or purely molecular dynamics approaches outside a quantum mechanical context.
Цитирования (OpenAlex) 1

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